Ignore:
Timestamp:
Apr 8, 2021 5:34:29 PM (8 months ago)
Author:
toby
Message:

fix cell offsets in CIF export

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMain.py

    r4875 r4876  
    991991    SGData = DisAglData['SGData']
    992992    Cell = DisAglData['Cell']
    993 
    994993    Amat,Bmat = G2lat.cell2AB(Cell[:6])
    995994    covData = {}
     
    10291028                TxyzNames = [pfx+'dAx:%d'%(Tatom[0]),pfx+'dAy:%d'%(Tatom[0]),pfx+'dAz:%d'%(Tatom[0])]
    10301029                Xvcov = G2mth.getVCov(OxyzNames+TxyzNames,varyList,covMatrix)
    1031             result = G2spc.GenAtom(Tatom[3:6],SGData,False,Move=False)
    10321030            BsumR = (Radii[Oatom[2]][0]+Radii[Tatom[2]][0])*Factor[0]
    10331031            AsumR = (Radii[Oatom[2]][1]+Radii[Tatom[2]][1])*Factor[1]
    1034             for [Txyz,Top,Tunit,Spn] in result:
     1032            for [Txyz,Top,Tunit,Spn] in G2spc.GenAtom(Tatom[3:6],SGData,False,Move=False):
    10351033                Dx = (Txyz-np.array(Oatom[3:6]))+Units
    10361034                dx = np.inner(Amat,Dx)
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